Pollutant emissions from gasoline combustion. 1. Dependence on fuel structural functionalities

To study the formation of air pollutants and soot precursors (e.g., acetylene, 1,3-butadiene, benzene, and higher aromatics) from aliphatic and aromatic fractions of gasoline fuels, the Utah Surrogate Mechanisms is extended to include submechanisms of gasoline surrogate compounds using a set of mechanism generation techniques. The mechanism yields very good predictions of species concentrations in premixed flames of n-heptane, isooctane, benzene, cyclohexane, olefins, oxygenates, and gasoline using a 23-component surrogate formulation. The 1,3-butadiene emission comes mainly from minor fuel fractions of olefins and cyclohexane. The benzene formation potential of gasoline components shows the following trends as functions of (i) chemical class: n-paraffins < isoparaffins < olefins < naphthalenes < alkylbenzenes < cycloparaffins < toluene; (ii) carbon number: n-butane < n-pentane < n-hexane; and (iii) branching: n-hexane < isohexane < 2,2,4-trimethylpentane < 2,2,3,3-tetramethylbutane. In contrast, fuel structure is not the main factor in determining acetylene formation. Therefore, matching the benzene formation potential of the surrogate fuel to that produced by the real fuel should have priority when selecting candidate surrogate components for combustion simulations.